MMsINC Database Search


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MMsINC code: MMs00127854

Type: Neutral
Formula: C₁₅H₁₄N₄O

SMILES:

O(C)c1ccc(Nc2nc(N)c3c(n2)cccc3)cc1

InChI:

InChI=1/C15H14N4O/c1-20-11-8-6-10(7-9-11)17-15-18-13-5-3-2-4-12(13)14(16)19-15/h2-9H,1H3,(H3,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3758 kcal/mol

Physical Properties
Molecular Weight: 266.304 g/mol	logS: -4.439	SlogP: 2.9642	Reactive groups: 0

Topological Properties
Globularity: 0.0203666	Sterimol/B1: 2.54824	Sterimol/B2: 2.83977	Sterimol/B3: 3.0562
Sterimol/B4: 6.08068	Sterimol/L: 16.0659

Surface and Volume Properties
Accessible surface: 496.192	Positive charged surface: 324.993	Negative charged surface: 165.236	Volume: 254.75
Hydrophobic surface: 368.171	Hydrophilic surface: 128.021

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.